Isocytosine - CAS 108-53-2

Catalog:	BB002282
Product Name:	Isocytosine
CAS:	108-53-2
Synonyms:	2-amino-1H-pyrimidin-6-one; 2-amino-1H-pyrimidin-6-one

Technical Data

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Computed Properties

IUPAC Name:	2-amino-1H-pyrimidin-6-one
Description:	A useful intermediate for chemical modifications of base and sugar moieties in natural nucleosides.
Molecular Weight:	111.10
Molecular Formula:	C4H5N3O
Canonical SMILES:	C1=CN=C(NC1=O)N
InChI:	InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)
InChI Key:	XQCZBXHVTFVIFE-UHFFFAOYSA-N
Boiling Point:	252.7 °C
Density:	1.55 g/cm³
Storage:	Keep in dark place, Inert atmosphere, Room temperature
MDL:	MFCD00057557
LogP:	0.34560

Publication Number	Title	Priority Date
US-2016002225-A1	Inhibitors of bruton's tyrosine kinase	20140702
WO-2015200697-A1	Targeting human satellite ii (hsatii)	20140625
US-2015366887-A1	Substituted nucleosides, nucleotides and analogs thereof	20140624
WO-2015200205-A1	Substituted nucleosides, nucleotides and analogs thereof	20140624
WO-2015200219-A1	Substituted nucleosides, nucleotides and analogs thereof	20140624

PMID	Publication Date	Title	Journal
23122864	20121215	Isocytosine-based inhibitors of xanthine oxidase: design, synthesis, SAR, PK and in vivo efficacy in rat model of hyperuricemia	Bioorganic & medicinal chemistry letters
22722325	20120928	Understanding the role of base stacking in nucleic acids. MD and QM analysis of tandem GA base pairs in RNA duplexes	Physical chemistry chemical physics : PCCP
22483591	20120501	Identification of novel isocytosine derivatives as xanthine oxidase inhibitors from a set of virtual screening hits	Bioorganic & medicinal chemistry
21769372	20110907	Ditopic triply hydrogen-bonded heterodimers	Organic & biomolecular chemistry
21591661	20110707	Comprehensive core-level study of the effects of isomerism, halogenation, and methylation on the tautomeric equilibrium of cytosine	The journal of physical chemistry. A

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GHS Hazard Statement:	H302 (97.56%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Complexity:	170
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	111.043261792
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	111.043261792
Rotatable Bond Count:	0
Topological Polar Surface Area:	67.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1